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[3-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] 4-chloro-3-nitrobenzoate

Formula:C28H21N10O6Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none [3-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] 4-chloro-3-nitrobenzoate is not a drug-like molecule.
MolName[3-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] 4-chloro-3-nitrobenzoate
MolecularFormulaC28H21N10O6Cl
SmilesNc1nonc1-n1nnc(C(N/N=C\c2cccc(OC(c(cc3)cc([N+]([O-])=O)c3Cl)=O)c2)=O)c1CN(CC1)c2c1cccc2
InChIInChI=1S/C28H21ClN10O6/c29-20-9-8-18(13-22(20)39(42)43)28(41)44-19-6-3-4-16(12-19)14-31-33-27(40)24-23(38(36-32-24)26-25(30)34-45-35-26)15-37-11-10-17-5-1-2-7-21(17)37/h1-9,12-14H,10-11,15H2,(H2,30,34)(H,33,40)
InChIKFFULNLRESAJXAM-UHFFFAOYSA-N
TotalMolweight628.992
Molweight628.992
MonoisotopicMass628.133407
CLogP4.3162
CLogS-5.826
H Acceptors16
H Donors2
TotalSurfaceArea453.64
Relative PSA0.38169
PolarSurfaceArea212.47
Druglikeness-1.7916
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.48889
Fragments1
Non HAtoms45
NonCHAtoms17
Electronegative Atoms17
Rotatable Bond10
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms28
Sp3Atoms6
Amines1
Aromatic Amines1
Aromatic Nitrogens5
AcidicOxygens1
StereoCon

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